[CPMD-list] Lame question about functionals.

[Jacek Wojdel]

On Mon, May 30, 2005 at 03:25:16PM +0200, Axel Kohlmeyer wrote:
> there is no mentioning of a PW91 keyword in the manual
> or in the sourcecode (dftin.F). so for any of your options
> you should get a warning.

Well, unfortunately, unless I'm totally blind, there is no warning in
the output file (at least in the 3.7.2 version). Judging from the
code in dftin.F, CPMD just fails over to the default values. This
means:

FUNCTIONAL ANYTHING          ==> FUNCTIONAL LDA
GRADIENT CORRECTION WHATEVER ==> GRADIENT CORRECTION BECKE88 PERDEW86

> please have a look at dftin.F if you want to find out
> what those flags are really doing. the part in the manual, 
> that you have to look into the sourcecode, if you want to
> find out the details, is not a joke.

"Read the code" has become my mantra today. Thanks for your help.

> If you make something idiot-proof, the universe creates a better idiot.

How appropriate... isn't it :)
Thank's once more for a quick response.
	Jacek
-- 
Jacek Cyprian Wojdel                     J.C.Wojdel at tnw.tudelft.nl
Ceramic Membrane Centre, DelftChemTech, 
Delft University of Technology
http://www.dct.tudelft.nl/thepore